Reaction_utils
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
Overview:
rxnutils is a cheminformatics Python library that provides utilities for working with datasets of chemical reactions, reaction templates, and template extraction. It is designed to facilitate the manipulation and analysis of reaction data in a convenient and efficient manner. The library is licensed under the Apache 2.0 license and is available for free.
Features:
- Chemistry routines for template extraction and reaction cleaning
- Data manipulation routines for various reaction data sources
- Building and executing simple pipelines for modifying and analyzing reactions
